1-Cyclohexenylacetic acid

Introduction

CAS No. :	18294-87-6	MDL No. :	MFCD00015482
Formula :	C8H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KDFBPHXESBPHTK-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	86699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.75
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.34 mg/ml ; 0.0309 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	1.89 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.05
Solubility :	12.5 mg/ml ; 0.0893 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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

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