N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1-naphthamide

Introduction

CAS No. :	312917-14-9	MDL No. :	MFCD01005305
Formula :	C20H16N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQGDQGAFSDMBLA-UHFFFAOYSA-N
M.W :	332.42	Pubchem ID :	766949
Synonyms :	JNK Inhibitor IX;c-Jun N-terminal Kinase Inhibitor IX;TCS JNK 5a, TCS-JNK-5a, JNK Inhibitor IX, SC-202671, SC 202671, SC202671	Chemical Name :	N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-1-naphthamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.19
TPSA :	81.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	5.52
Log Po/w (WLOGP) :	4.71
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	5.67
Consensus Log Po/w :	4.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.64
Solubility :	0.000756 mg/ml ; 0.00000227 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.98
Solubility :	0.0000346 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.03
Solubility :	0.0000313 mg/ml ; 0.0000000942 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

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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