Nonane-1,9-diol

Introduction

CAS No. :	3937-56-2	MDL No. :	MFCD00002991
Formula :	C9H20O2	Boiling Point :	-
Linear Structure Formula :	HO(CH2)9OH	InChI Key :	ALVZNPYWJMLXKV-UHFFFAOYSA-N
M.W :	160.25	Pubchem ID :	19835
Synonyms :		Chemical Name :	Nonane-1,9-diol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.7
TPSA :	40.46 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.71 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (Ali) :	-2.59
Solubility :	0.412 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.698 mg/ml ; 0.00436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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