N-Benzyl-7-nitrobenzo[c][1,2,5]oxadiazol-4-amine

Introduction

CAS No. :	18378-20-6	MDL No. :	MFCD00038006
Formula :	C13H10N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZFKJMWBKTUNJS-UHFFFAOYSA-N
M.W :	270.24	Pubchem ID :	87615
Synonyms :	NSC240867;Benzylamino-NBD	Chemical Name :	N-Benzyl-7-nitrobenzo[c][1,2,5]oxadiazol-4-amine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.42
TPSA :	96.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.116 mg/ml ; 0.000428 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0188 mg/ml ; 0.0000697 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00343 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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