2-((Thiazol-2-ylamino)methyl)phenol

Introduction

CAS No. :	13159-88-1	MDL No. :	MFCD00089174
Formula :	C10H10N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FUVLIIWCXQIRQM-UHFFFAOYSA-N
M.W :	206.26	Pubchem ID :	853785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.93
TPSA :	73.39 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.197 mg/ml ; 0.000954 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0526 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0412 mg/ml ; 0.0002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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