Decan-1-ol

Introduction

CAS No. :	112-30-1	MDL No. :	MFCD00004747
Formula :	C10H22O	Boiling Point :	-
Linear Structure Formula :	CH3CH2CH2CH2CH2CH2CH2CH2CH2CH2OH	InChI Key :	MWKFXSUHUHTGQN-UHFFFAOYSA-N
M.W :	158.28	Pubchem ID :	8174
Synonyms :		Chemical Name :	Decan-1-ol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.35
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) :	-4.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	4.57
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.106 mg/ml ; 0.000672 mol/l
Class :	Soluble
Log S (Ali) :	-4.72
Solubility :	0.00303 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0754 mg/ml ; 0.000476 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P273-P280-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H319-H401-H412	Packing Group:	N/A
GHS Pictogram:

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