(4-Methylthiazol-2-yl)methanol

Introduction

CAS No. :	13750-63-5	MDL No. :	MFCD08236826
Formula :	C5H7NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CQMPPPAHJBQCOY-UHFFFAOYSA-N
M.W :	129.18	Pubchem ID :	17750909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.21
TPSA :	61.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	5.74 mg/ml ; 0.0444 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	5.66 mg/ml ; 0.0438 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	4.35 mg/ml ; 0.0337 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1760
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

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