Methyl 4-chloro-3-methoxy-5-nitrobenzoate

Introduction

CAS No. :	63603-09-8	MDL No. :	MFCD16140357
Formula :	C9H8ClNO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QNYHMMOXMRPWTK-UHFFFAOYSA-N
M.W :	245.62	Pubchem ID :	49757533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.05
TPSA :	81.35 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 :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.425 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0704 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.611 mg/ml ; 0.00249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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