Methyl 2-(bromomethyl)-3-nitrobenzoate

Introduction

CAS No. :	98475-07-1	MDL No. :	MFCD04114315
Formula :	C9H8BrNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCGIVHSBEKGQMZ-UHFFFAOYSA-N
M.W :	274.07	Pubchem ID :	1487795
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.38
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.321 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.135 mg/ml ; 0.000493 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.213 mg/ml ; 0.000776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P330+P331-P305+P351+P338-P310-P303+P361+P353	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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