(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-py

Introduction

CAS No. :	32791-84-7	MDL No. :	MFCD00210541
Formula :	C30H52O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QFJUYMMIBFBOJY-UXZRXANASA-N
M.W :	476.73	Pubchem ID :	73599
Synonyms :	NSC 308880	Chemical Name :	(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	139.36
TPSA :	69.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.48
Log Po/w (XLOGP3) :	5.54
Log Po/w (WLOGP) :	5.71
Log Po/w (MLOGP) :	4.41
Log Po/w (SILICOS-IT) :	4.98
Consensus Log Po/w :	5.02

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.22
Solubility :	0.000287 mg/ml ; 0.000000603 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.77
Solubility :	0.0000813 mg/ml ; 0.00000017 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00261 mg/ml ; 0.00000547 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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