5-Chloro-2-nitro-N-phenylaniline

Introduction

CAS No. :	25781-92-4	MDL No. :	MFCD00007287
Formula :	C12H9ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPKHZBVGKMTUHB-UHFFFAOYSA-N
M.W :	248.67	Pubchem ID :	117635
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.82
TPSA :	57.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.0097 mg/ml ; 0.000039 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00151 mg/ml ; 0.00000606 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.00268 mg/ml ; 0.0000108 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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