5-(m-tolyl)-1,3,4-Thiadiazol-2-amine

Introduction

CAS No. :	76074-47-0	MDL No. :	MFCD00788171
Formula :	C9H9N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LPOIZXBPFTXVAO-UHFFFAOYSA-N
M.W :	191.25	Pubchem ID :	590957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.72
TPSA :	80.04 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.257 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0856 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0648 mg/ml ; 0.000339 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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