4,5-Diphenylthiazol-2-amine

Introduction

CAS No. :	6318-74-7	MDL No. :	MFCD00438803
Formula :	C15H12N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XDWGEGZDMFHZBL-UHFFFAOYSA-N
M.W :	252.33	Pubchem ID :	73222
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.39
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.00901 mg/ml ; 0.0000357 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.04
Solubility :	0.0023 mg/ml ; 0.00000913 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000268 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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