SB-242084 Dihydrochloride

Introduction

CAS No. :	1049747-87-6	MDL No. :	MFCD02684417
Formula :	C21H21Cl3N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCMNSEILNIPNSX-UHFFFAOYSA-N
M.W :	467.78	Pubchem ID :	16219981
Synonyms :	SB-242084 (hydrochloride);SB 242084 dihydrochloride	Chemical Name :	SB-242084 Dihydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	126.83
TPSA :	67.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.42
Log Po/w (WLOGP) :	6.17
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.27
Solubility :	0.000252 mg/ml ; 0.000000539 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.59
Solubility :	0.00012 mg/ml ; 0.000000257 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.63
Solubility :	0.0000109 mg/ml ; 0.0000000233 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

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

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