2-Methyl-4-nitrobenzaldehyde

Introduction

CAS No. :	72005-84-6	MDL No. :	MFCD12755933
Formula :	C8H7NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYHLWYCYBVEMBK-UHFFFAOYSA-N
M.W :	165.15	Pubchem ID :	12654146
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.62
TPSA :	62.89 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.32 mg/ml ; 0.00799 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.509 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.29 mg/ml ; 0.00783 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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