Methyl 3-formyl-4-nitrobenzoate

Introduction

CAS No. :	148625-35-8	MDL No. :	MFCD05664271
Formula :	C9H7NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHFSCEMUDKRPID-UHFFFAOYSA-N
M.W :	209.16	Pubchem ID :	10867527
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.93
TPSA :	89.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.68 mg/ml ; 0.00804 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.235 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	3.24 mg/ml ; 0.0155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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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