5-((3S,5R,8R,9S,10S,13R,14S,17R)-3,14-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanth

Introduction

CAS No. :	465-21-4	MDL No. :	MFCD00056525
Formula :	C24H34O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	386.52	Pubchem ID :	-
Synonyms :	NSC 89595;BF	Chemical Name :	5-((3S,5R,8R,9S,10S,13R,14S,17R)-3,14-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.79
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.86
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0175 mg/ml ; 0.0000452 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.017 mg/ml ; 0.0000441 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.00368 mg/ml ; 0.00000953 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	3462
Hazard Statements:	H300	Packing Group:	Ⅱ
GHS Pictogram:

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