Ethyl 1-cyanocyclobutanecarboxylate

Introduction

CAS No. :	28246-87-9	MDL No. :	MFCD04114273
Formula :	C8H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VPAQDMAYKQBDLT-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	275343
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.23
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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.31 mg/ml ; 0.0412 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	1.88 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	4.53 mg/ml ; 0.0296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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