4771-80-6|Cyclohex-3-enecarboxylic acid

Introduction

CAS No. :	4771-80-6	MDL No. :	MFCD00013781
Formula :	C7H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VUSWCWPCANWBFG-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	20903
Synonyms :		Chemical Name :	Cyclohex-3-enecarboxylic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.95
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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	5.55 mg/ml ; 0.044 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	2.81 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	83.3 mg/ml ; 0.661 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P312-P390-P405-P406-P501	UN#:	3265
Hazard Statements:	H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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