5-Nitrobenzo[d]thiazole-2-carbonitrile

Introduction

CAS No. :	188672-84-6	MDL No. :	MFCD18813185
Formula :	C8H3N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVCBSQGIYMRTGD-UHFFFAOYSA-N
M.W :	205.19	Pubchem ID :	15274073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.16
TPSA :	110.74 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.162 mg/ml ; 0.000788 mol/l
Class :	Soluble
Log S (Ali) :	-4.48
Solubility :	0.00677 mg/ml ; 0.000033 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.74 mg/ml ; 0.00361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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