3β-stigmast-5-en-3ol

From www.fda.gov

2D Structure
CID	222284
IUPAC Name	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChI Key	KZJWDPNRJALLNS-VJSFXXLFSA-N
Canonical SMILES	CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Molecular Formula	C29H50O
Wikipedia	Beta-Sitosterol

From Pubchem

Property Name	Property Value
Molecular Weight	414.718
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Complexity	634.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 I A A A A A A A A A A A A A A A A A A A A Y A A A A A w Y I A A A A A A A G C A A A A A G g A A C A A A D x S g g A I C A A A A A g C A A i B C A A A A A A A g A A A A C A A A A A g A E A I A A Q A A Q A A E w A A I A A O A w P A P g A A A A A A A A A D A A A Q A A C A A A Q A A C A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	414.386
Exact Mass	414.386
XLogP3	None
XLogP3-AA	9.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9743
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7953
P-glycoprotein Substrate	Substrate	0.6877
P-glycoprotein Inhibitor	Inhibitor	0.6810
P-glycoprotein Inhibitor	Non-inhibitor	0.6099
Renal Organic Cation Transporter	Non-inhibitor	0.8098
Distribution
Subcellular localization	Lysosome	0.4691
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8462
CYP450 2D6 Substrate	Non-substrate	0.8799
CYP450 3A4 Substrate	Substrate	0.7391
CYP450 1A2 Inhibitor	Non-inhibitor	0.9291
CYP450 2C9 Inhibitor	Non-inhibitor	0.9125
CYP450 2D6 Inhibitor	Non-inhibitor	0.9346
CYP450 2C19 Inhibitor	Non-inhibitor	0.9025
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5244
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8027
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7104
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.9182
Fish Toxicity	High FHMT	0.9962
Tetrahymena Pyriformis Toxicity	High TPT	0.9989
Honey Bee Toxicity	High HBT	0.8737
Biodegradation	Not ready biodegradable	0.9802
Acute Oral Toxicity	I	0.4287
Carcinogenicity (Three-class)	Non-required	0.5888

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.7027	LogS
Caco-2 Permeability	1.5008	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6561	LD50, mol/kg
Fish Toxicity	-0.2094	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2496	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Subclass	Stigmastanes and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Stigmastanes and derivatives
Alternative Parents	3-beta-hydroxysteroids Triterpenoids Hydrocarbon derivatives C24-propyl sterols and derivatives 3-beta-hydroxy delta-5-steroids Cyclic alcohols and derivatives Delta-5-steroids Secondary alcohols
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	C24-propyl-sterol-skeleton - Stigmastane-skeleton - Triterpenoid - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - Delta-5-steroid - Cyclic alcohol - Secondary alcohol - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.