618-95-1|Methyl 3-Nitrobenzoate

Introduction

CAS No. :	618-95-1	MDL No. :	MFCD00007250
Formula :	C8H7NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AXLYJLKKPUICKV-UHFFFAOYSA-N
M.W :	181.15	Pubchem ID :	69260
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	46.54
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.913 mg/ml ; 0.00504 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.17 mg/ml ; 0.00094 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.85
Solubility :	2.54 mg/ml ; 0.014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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