3-Thiazol-2-yl-benzaldehyde

Introduction

CAS No. :	885465-97-4	MDL No. :	MFCD06797781
Formula :	C10H7NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJMGIEKCDQXKKZ-UHFFFAOYSA-N
M.W :	189.23	Pubchem ID :	18525725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.94
TPSA :	58.2 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.232 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.155 mg/ml ; 0.000818 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0327 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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