5-(3,4-Dimethoxybenzyl)-1,3,4-thiadiazol-2-amine

Introduction

CAS No. :	313957-85-6	MDL No. :	MFCD00980511
Formula :	C11H13N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BKKKEBSOCPEXSG-UHFFFAOYSA-N
M.W :	251.31	Pubchem ID :	740440
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.75
TPSA :	98.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	2.73
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.378 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0614 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0452 mg/ml ; 0.00018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H319-H317	Packing Group:
GHS Pictogram:

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