Heptadecan-9-ol

Introduction

CAS No. :	624-08-8	MDL No. :	MFCD00046734
Formula :	C17H36O	Boiling Point :	No data available
Linear Structure Formula :	(C8H17)2CHOH	InChI Key :	WTWWTKPAEZQYPW-UHFFFAOYSA-N
M.W :	256.47	Pubchem ID :	136435
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	14
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.99
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.72
Log Po/w (XLOGP3) :	7.53
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	4.7
Log Po/w (SILICOS-IT) :	5.92
Consensus Log Po/w :	5.74

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.25
Solubility :	0.00144 mg/ml ; 0.00000562 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.79
Solubility :	0.00000416 mg/ml ; 0.0000000162 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000407 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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