Heptan-2-ol

Introduction

CAS No. :	543-49-7	MDL No. :	MFCD00004587
Formula :	C7H16O	Boiling Point :	-
Linear Structure Formula :	HOCH(CH3)CH2CH2CH2CH2CH3	InChI Key :	CETWDUZRCINIHU-UHFFFAOYSA-N
M.W :	116.20	Pubchem ID :	10976
Synonyms :	s-Heptyl alcohol	Chemical Name :	Heptan-2-ol

Physicochemical Properties

Num. heavy atoms :	8
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 :	36.92
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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	2.06 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-2.37
Solubility :	0.492 mg/ml ; 0.00424 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	2.36 mg/ml ; 0.0203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1987
Hazard Statements:	H225-H312-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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