(1R,4aS,10aR)-methyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxyla

Introduction

CAS No. :	1235-74-1	MDL No. :	MFCD27976778
Formula :	C21H30O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGZCJOPTDHWYES-HMXCVIKNSA-N
M.W :	314.46	Pubchem ID :	14697
Synonyms :		Chemical Name :	(1R,4aS,10aR)-methyl 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.7
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	5.13
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	5.45
Consensus Log Po/w :	4.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00303 mg/ml ; 0.00000962 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.43
Solubility :	0.00118 mg/ml ; 0.00000374 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000302 mg/ml ; 0.000000959 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.6

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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