Methyl 3-chloro-2-nitrobenzoate

Introduction

CAS No. :	42087-81-0	MDL No. :	MFCD04038813
Formula :	C8H6ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VTWUVGLVDQXCJO-UHFFFAOYSA-N
M.W :	215.59	Pubchem ID :	12187125
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.394 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0779 mg/ml ; 0.000361 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 :	2.05

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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