N-(2,4-Dimethoxybenzyl)-1,2,4-thiadiazol-5-amine

Introduction

CAS No. :	1063733-41-4	MDL No. :	MFCD20784227
Formula :	C11H13N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEZFQTOAJHHYCZ-UHFFFAOYSA-N
M.W :	251.31	Pubchem ID :	57732216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.69
TPSA :	84.51 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.187 mg/ml ; 0.000744 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0295 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0175 mg/ml ; 0.0000698 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.36

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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