2-Cyano-4-methylpent-2-enoic acid

Introduction

CAS No. :	760-58-7	MDL No. :	MFCD22377852
Formula :	C7H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JYFREZOLRUHBAQ-ZZXKWVIFSA-N
M.W :	139.15	Pubchem ID :	5956093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.81
TPSA :	61.09 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.3
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	5.67 mg/ml ; 0.0408 mol/l
Class :	Very soluble
Log S (Ali) :	-2.18
Solubility :	0.913 mg/ml ; 0.00656 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	82.9 mg/ml ; 0.596 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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