2-Amino-5-isopropyl-1,3,4-thiadiazole

Introduction

CAS No. :	27115-74-8	MDL No. :	MFCD00466388
Formula :	C5H9N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGBPZWZBEPBBTR-UHFFFAOYSA-N
M.W :	143.21	Pubchem ID :	147151
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.89
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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.19 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-2.46
Solubility :	0.501 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	6.24 mg/ml ; 0.0436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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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