3β,5α-stigmastan-3-ol

From www.fda.gov

2D Structure
CID	241572
IUPAC Name	(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI	InChI=1S/C29H52O/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/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChI Key	LGJMUZUPVCAVPU-HRJGVYIJSA-N
Canonical SMILES	CCC(CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
Molecular Formula	C29H52O
Wikipedia	Stigmastanol

From Pubchem

Property Name	Property Value
Molecular Weight	416.734
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Complexity	583.0
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 M A A A A A A A G D 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 A A A A A A A A A A A A A A A A A A A A A A A A A A E A I A A A A A Q A A E A A A A A A G A w P A P g A A A A A A A A A D A A A Y A A C A A A Q A A C A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	416.402
Exact Mass	416.402
XLogP3	None
XLogP3-AA	10.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
Defined Atom Stereocenter Count	10
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+	0.9870
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8027
P-glycoprotein Substrate	Substrate	0.6418
P-glycoprotein Inhibitor	Inhibitor	0.5523
P-glycoprotein Inhibitor	Non-inhibitor	0.5208
Renal Organic Cation Transporter	Non-inhibitor	0.8300
Distribution
Subcellular localization	Lysosome	0.5430
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7781
CYP450 2D6 Substrate	Non-substrate	0.8774
CYP450 3A4 Substrate	Substrate	0.7293
CYP450 1A2 Inhibitor	Non-inhibitor	0.7423
CYP450 2C9 Inhibitor	Non-inhibitor	0.7611
CYP450 2D6 Inhibitor	Non-inhibitor	0.9574
CYP450 2C19 Inhibitor	Non-inhibitor	0.8361
CYP450 3A4 Inhibitor	Non-inhibitor	0.8684
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7255
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9024
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5369
AMES Toxicity	Non AMES toxic	0.8798
Carcinogens	Non-carcinogens	0.8666
Fish Toxicity	High FHMT	0.9890
Tetrahymena Pyriformis Toxicity	High TPT	0.9980
Honey Bee Toxicity	High HBT	0.8131
Biodegradation	Not ready biodegradable	0.9956
Acute Oral Toxicity	III	0.7528
Carcinogenicity (Three-class)	Non-required	0.6901

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.4598	LogS
Caco-2 Permeability	1.4505	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3433	LD50, mol/kg
Fish Toxicity	0.4239	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4093	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 Cyclic alcohols and derivatives Secondary alcohols
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Triterpenoid - Stigmastane-skeleton - C24-propyl-sterol-skeleton - 3-beta-hydroxysteroid - Hydroxysteroid - 3-hydroxysteroid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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.