Ethyl 3-cyanopropanoate

Introduction

CAS No. :	10137-67-4	MDL No. :	MFCD01695650
Formula :	C6H9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFSBTNGKMMFQNL-UHFFFAOYSA-N
M.W :	127.14	Pubchem ID :	82393
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.99
TPSA :	50.09 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	46.9 mg/ml ; 0.368 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	24.4 mg/ml ; 0.192 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	7.73 mg/ml ; 0.0608 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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