4-Pentylcyclohexanol

Introduction

CAS No. :	54410-90-1	MDL No. :	MFCD01017412
Formula :	C11H22O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VHWGPISIUNUREA-UHFFFAOYSA-N
M.W :	170.29	Pubchem ID :	41076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.04
TPSA :	20.23 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) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.168 mg/ml ; 0.000984 mol/l
Class :	Soluble
Log S (Ali) :	-3.89
Solubility :	0.022 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.525 mg/ml ; 0.00308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

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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