(4-(4-Methylthiazol-5-yl)phenyl)methanamine

Introduction

CAS No. :	1448189-30-7	MDL No. :	MFCD28965258
Formula :	C11H12N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCZXZPOWHWJXDZ-UHFFFAOYSA-N
M.W :	204.29	Pubchem ID :	89689879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.19
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.377 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.256 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0115 mg/ml ; 0.0000562 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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