2-Cyano-3-cyclopropylacrylic acid

Introduction

CAS No. :	98895-60-4	MDL No. :	MFCD22377851
Formula :	C7H7NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FZERGXZRBYBPDM-ZZXKWVIFSA-N
M.W :	137.14	Pubchem ID :	73357617
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 :	34.7
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	7.8 mg/ml ; 0.0569 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.49 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.0
Solubility :	137.0 mg/ml ; 1.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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