(R)-N-(3-Aminopropyl)-N-(1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl)-4-methylbenzami

Introduction

CAS No. :	940929-33-9	MDL No. :	MFCD18385010
Formula :	C31H34Cl2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLMZVWABFOLFGV-LNLSOMNWSA-N
M.W :	553.52	Pubchem ID :	49867937
Synonyms :	SB-743921;SB-743921 (hydrochloride);SB-743921 hydrochloride	Chemical Name :	(R)-N-(3-Aminopropyl)-N-(1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl)-4-methylbenzamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	158.0
TPSA :	76.54 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.01
Log Po/w (WLOGP) :	7.01
Log Po/w (MLOGP) :	4.19
Log Po/w (SILICOS-IT) :	7.39
Consensus Log Po/w :	5.12

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.46
Solubility :	0.0000193 mg/ml ; 0.000000035 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.43
Solubility :	0.00000204 mg/ml ; 0.0000000037 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.87
Solubility :	0.0000000075 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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