(R)-5-Methyl-2-(propan-2-ylidene)cyclohexanone

Introduction

CAS No. :	89-82-7	MDL No. :	MFCD00063000
Formula :	C10H16O	Boiling Point :	-
Linear Structure Formula :	C(CH3)2C6H7(CH3)O	InChI Key :	NZGWDASTMWDZIW-MRVPVSSYSA-N
M.W :	152.23	Pubchem ID :	442495
Synonyms :	(+)-Pulegone;NSC 15334;D-Pulegone;(R)-(+)-Pulegone	Chemical Name :	(R)-5-Methyl-2-(propan-2-ylidene)cyclohexanone

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.8
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.61

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.287 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.119 mg/ml ; 0.000784 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.635 mg/ml ; 0.00417 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P201-P264-P280-P308+P313	UN#:	N/A
Hazard Statements:	H302-H351-H412	Packing Group:	N/A
GHS Pictogram:

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