Octan-2-ol

Introduction

CAS No. :	123-96-6	MDL No. :	MFCD00004591
Formula :	C8H18O	Boiling Point :	-
Linear Structure Formula :	CH3CH(OH)(CH2)5CH3	InChI Key :	SJWFXCIHNDVPSH-UHFFFAOYSA-N
M.W :	130.23	Pubchem ID :	20083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	2.39

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 :	0.934 mg/ml ; 0.00717 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.135 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	0.999 mg/ml ; 0.00767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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