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

Introduction

CAS No. :	28004-63-9	MDL No. :	MFCD00475836
Formula :	C8H5Cl2N3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNZULSYPOPMUED-UHFFFAOYSA-N
M.W :	246.12	Pubchem ID :	182638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.77
TPSA :	80.04 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0455 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (Ali) :	-4.28
Solubility :	0.0128 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.32
Solubility :	0.0118 mg/ml ; 0.0000481 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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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