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

Introduction

CAS No. :	383130-78-7	MDL No. :	MFCD02664104
Formula :	C10H11N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RXTFAFIUEXCNFK-UHFFFAOYSA-N
M.W :	205.28	Pubchem ID :	3567255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.52
TPSA :	80.04 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.154 mg/ml ; 0.000751 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0321 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0272 mg/ml ; 0.000132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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