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

Introduction

CAS No. :	39222-73-6	MDL No. :	MFCD00040403
Formula :	C6H11N3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ICXDPEFCLDSXLI-UHFFFAOYSA-N
M.W :	157.24	Pubchem ID :	170170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.58
TPSA :	80.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	0.972 mg/ml ; 0.00618 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.148 mg/ml ; 0.000939 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	2.74 mg/ml ; 0.0174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280-P261	UN#:
Hazard Statements:	H302-H332	Packing Group:
GHS Pictogram:

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