n-Octanol

Introduction

CAS No. :	111-87-5	MDL No. :	MFCD00002988
Formula :	C8H18O	Boiling Point :	-
Linear Structure Formula :	H3C(CH2)7OH	InChI Key :	KBPLFHHGFOOTCA-UHFFFAOYSA-N
M.W :	130.23	Pubchem ID :	957
Synonyms :	Octanol	Chemical Name :	n-Octanol

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.73
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) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	0.94 mg/ml ; 0.00722 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.106 mg/ml ; 0.000814 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.423 mg/ml ; 0.00325 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:	P210-P264-P273-P280-P305+P351+P338-P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H319-H402-H412	Packing Group:	N/A
GHS Pictogram:

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