Ethyl N-phenylformimidate

Introduction

CAS No. :	6780-49-0	MDL No. :	MFCD00043655
Formula :	C9H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DRDBNKYFCOLNQO-UHFFFAOYSA-N
M.W :	149.19	Pubchem ID :	111236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.35
TPSA :	21.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.544 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.564 mg/ml ; 0.00378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.148 mg/ml ; 0.000993 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338-P312-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:
Hazard Statements:	H227-H302-H315-H319-H335-H402	Packing Group:
GHS Pictogram:

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