Oct-7-enoic acid

Introduction

CAS No. :	18719-24-9	MDL No. :	MFCD02258724
Formula :	C8H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OZYYQTRHHXLTKX-UHFFFAOYSA-N
M.W :	142.20	Pubchem ID :	543977
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.87
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.61 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-2.66
Solubility :	0.312 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.85 mg/ml ; 0.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P391-P405-P501	UN#:	3265
Hazard Statements:	H302-H314-H400	Packing Group:	Ⅲ
GHS Pictogram:

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