4-Chloro-2-phenylthieno[3,2-c]pyridine-7-carbonitrile

Introduction

CAS No. :	1361197-82-1	MDL No. :	MFCD21605514
Formula :	C14H7ClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLPBJZZTLCCTDJ-UHFFFAOYSA-N
M.W :	270.74	Pubchem ID :	71699695
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.78
TPSA :	64.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	5.27
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00514 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.28
Solubility :	0.00141 mg/ml ; 0.00000521 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.000175 mg/ml ; 0.000000647 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

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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