1,3-Benzothiazole-2-carbaldehyde

Introduction

CAS No. :	6639-57-2	MDL No. :	MFCD00526215
Formula :	C8H5NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHKPJTFLRQNNGJ-UHFFFAOYSA-N
M.W :	163.20	Pubchem ID :	241608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.01
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.539 mg/ml ; 0.0033 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.441 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.202 mg/ml ; 0.00124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P270-P280-P285-P301+P312+P330-P304+P341-P305+P351+P338-P337+P313-P342+P311-P501	UN#:	N/A
Hazard Statements:	H302-H319-H334	Packing Group:	N/A
GHS Pictogram:

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