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

Introduction

CAS No. :	17467-35-5	MDL No. :	MFCD01114751
Formula :	C3H5N3S	Boiling Point :	-
Linear Structure Formula :	(CH3)C2N2S(NH2)	InChI Key :	DJKUIGPCSNRFRK-UHFFFAOYSA-N
M.W :	115.16	Pubchem ID :	350639
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.28
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	2.62 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (Ali) :	-2.16
Solubility :	0.805 mg/ml ; 0.00699 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	14.7 mg/ml ; 0.128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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