((4S,5R)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imida

Introduction

CAS No. :	939981-39-2	MDL No. :	MFCD18206914
Formula :	C38H48Cl2N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBGKPEROWUKSBK-QPPIDDCLSA-N
M.W :	727.78	Pubchem ID :	57406853
Synonyms :	RO5045337	Chemical Name :	((4S,5R)-2-(4-(tert-Butyl)-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl)(4-(3-(methylsulfonyl)propyl)piperazin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.47
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	216.0
TPSA :	90.9 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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.09
Log Po/w (XLOGP3) :	7.27
Log Po/w (WLOGP) :	7.1
Log Po/w (MLOGP) :	5.36
Log Po/w (SILICOS-IT) :	7.97
Consensus Log Po/w :	6.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.41
Solubility :	0.00000282 mg/ml ; 0.0000000039 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.0
Solubility :	0.000000721 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.13
Solubility :	0.0000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.32

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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