Benzyl 2-cyano-2-(4-fluoro-5-methyl-2-nitrophenyl)acetate

Introduction

CAS No. :	1071974-01-0	MDL No. :	MFCD28369447
Formula :	C17H13FN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYULZAQZZQQAFH-UHFFFAOYSA-N
M.W :	328.30	Pubchem ID :	58437495
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.1
TPSA :	95.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0294 mg/ml ; 0.0000895 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00213 mg/ml ; 0.0000065 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00225 mg/ml ; 0.00000685 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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