1-(6-(((8R,9S,13S,14S,17S)-3-Methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]

Introduction

CAS No. :	112648-68-7	MDL No. :	MFCD00893825
Formula :	C29H40N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LUFAORPFSVMJIW-ZRJUGLEFSA-N
M.W :	464.64	Pubchem ID :	104794
Synonyms :		Chemical Name :	1-(6-(((8R,9S,13S,14S,17S)-3-Methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.66
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	139.83
TPSA :	58.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.77
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	4.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.0081 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00582 mg/ml ; 0.0000125 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.12
Solubility :	0.0000351 mg/ml ; 0.0000000755 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.98

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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