1-(Benzo[d]thiazol-2-yl)cyclopropanecarbonitrile

Introduction

CAS No. :	1699015-26-3	MDL No. :	MFCD22690499
Formula :	C11H8N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYTVIWNRWFXXSV-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	71742920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.52
TPSA :	64.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.196 mg/ml ; 0.000978 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.077 mg/ml ; 0.000384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0265 mg/ml ; 0.000132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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