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

Introduction

CAS No. :	100987-89-1	MDL No. :	MFCD02032690
Formula :	C11H13N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QEKWMJDRQOKJJS-UHFFFAOYSA-N
M.W :	219.31	Pubchem ID :	879437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.33
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0913 mg/ml ; 0.000416 mol/l
Class :	Soluble
Log S (Ali) :	-4.15
Solubility :	0.0156 mg/ml ; 0.0000711 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.027 mg/ml ; 0.000123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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