Methyl 4-chloro-3-nitrobenzate

Introduction

CAS No. :	14719-83-6	MDL No. :	MFCD00016989
Formula :	C8H6ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRTKWPWDSUNLHS-UHFFFAOYSA-N
M.W :	215.59	Pubchem ID :	735797
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.55
TPSA :	72.12 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.382 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0743 mg/ml ; 0.000345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.717 mg/ml ; 0.00333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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