[4-(1,3-Thiazol-2-yl)phenyl]methylamine

Introduction

CAS No. :	672324-87-7	MDL No. :	MFCD09025834
Formula :	C10H10N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWGGYXKCGLWOGT-UHFFFAOYSA-N
M.W :	190.27	Pubchem ID :	21066395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.22
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.548 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.423 mg/ml ; 0.00222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0263 mg/ml ; 0.000138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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