Thiazol-2-ylmethanol

Introduction

CAS No. :	14542-12-2	MDL No. :	MFCD06200855
Formula :	C4H5NOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JNHDLNXNYPLBMJ-UHFFFAOYSA-N
M.W :	115.15	Pubchem ID :	2795213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.24
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	0.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	9.59 mg/ml ; 0.0833 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	13.1 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	9.85 mg/ml ; 0.0855 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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