4-Isopropylcyclohexanone

Introduction

CAS No. :	5432-85-9	MDL No. :	MFCD00043479
Formula :	C9H16O	Boiling Point :	-
Linear Structure Formula :	(CH3)2CHC6H9O	InChI Key :	FPKISACHVIIMRA-UHFFFAOYSA-N
M.W :	140.22	Pubchem ID :	79488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.46
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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.37 mg/ml ; 0.00976 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	0.967 mg/ml ; 0.00689 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.4 mg/ml ; 0.00998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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