5-(4-(tert-Butyl)phenyl)-1,3,4-thiadiazol-2-amine

Introduction

CAS No. :	100987-04-0	MDL No. :	MFCD00980739
Formula :	C12H15N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WEVOCASZWAUYHD-UHFFFAOYSA-N
M.W :	233.33	Pubchem ID :	811160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.02
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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0393 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (Ali) :	-4.71
Solubility :	0.00457 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.0118 mg/ml ; 0.0000505 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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

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