Cyclohexanemethanol

Introduction

CAS No. :	100-49-2	MDL No. :	MFCD00001510
Formula :	C7H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSSAZBXXNIABDN-UHFFFAOYSA-N
M.W :	114.19	Pubchem ID :	7507
Synonyms :		Chemical Name :	Cyclohexanemethanol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.81
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	2.36 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.96
Solubility :	1.26 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	9.3 mg/ml ; 0.0815 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	N/A
Hazard Statements:	H315-H319-H227	Packing Group:	N/A
GHS Pictogram:

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