10199-89-0 4-Chloro-7-nitrobenzofurazan

Introduction

CAS No. :	10199-89-0	MDL No. :	MFCD00005808
Formula :	C6H2ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGHBXJSNZCFXNK-UHFFFAOYSA-N
M.W :	199.55	Pubchem ID :	25043
Synonyms :	NBD chloride	Chemical Name :	4-Chloro-7-nitrobenzofurazan

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.64
TPSA :	84.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.562 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.19 mg/ml ; 0.00095 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.57 mg/ml ; 0.00286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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