4-Methylpentan-1-ol

Introduction

CAS No. :	626-89-1	MDL No. :
Formula :	C6H14O	Boiling Point :	-
Linear Structure Formula :	(CH3CH3CHCH2CH2CH2OH)	InChI Key :	PCWGTDULNUVNBN-UHFFFAOYSA-N
M.W :	102.17	Pubchem ID :	12296
Synonyms :	Isohexanol;Isohexyl Alcohol;NSC 91492	Chemical Name :	4-Methylpentan-1-ol

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.12
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	5.4 mg/ml ; 0.0528 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	2.42 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	5.53 mg/ml ; 0.0541 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1987
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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