KIN1148

Introduction

CAS No. :	1428729-56-9	MDL No. :
Formula :	C19H11N3OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAISOECYKYATLL-UHFFFAOYSA-N
M.W :	361.44	Pubchem ID :	71549151
Synonyms :		Chemical Name :	KIN1148

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.52
TPSA :	111.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	5.12
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	5.83
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.84
Solubility :	0.00052 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.34
Solubility :	0.0000166 mg/ml ; 0.000000046 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.69
Solubility :	0.00000741 mg/ml ; 0.0000000205 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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