6-Heptynoic acid

Introduction

CAS No. :	30964-00-2	MDL No. :	MFCD00239430
Formula :	C7H10O2	Boiling Point :	-
Linear Structure Formula :	HCC(CH2)4COOH	InChI Key :	OFCPMJGTZUVUSM-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	4377950
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.7
TPSA :	37.3 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	9.7 mg/ml ; 0.0769 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	3.32 mg/ml ; 0.0263 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	15.4 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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