6-Heptyn-1-ol

Introduction

CAS No. :	63478-76-2	MDL No. :	MFCD00049198
Formula :	C7H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVRCLEXKQNWTDK-UHFFFAOYSA-N
M.W :	112.17	Pubchem ID :	11007849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.09
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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	8.23 mg/ml ; 0.0734 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	4.49 mg/ml ; 0.04 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	4.99 mg/ml ; 0.0445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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