5-(3-Nitrophenyl)-1,3,4-thiadiazol-2-amine

Introduction

CAS No. :	833-47-6	MDL No. :	MFCD00453655
Formula :	C8H6N4O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IQTFBFZCUYGFES-UHFFFAOYSA-N
M.W :	222.22	Pubchem ID :	256343
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.57
TPSA :	125.86 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.585 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0385 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.756 mg/ml ; 0.0034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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