4-((2R,3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolid

Introduction

CAS No. :	1229705-06-9	MDL No. :	MFCD26142931
Formula :	C31H29Cl2F2N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVTXCJFHQKSQQM-LJQIRTBHSA-N
M.W :	616.48	Pubchem ID :	53358942
Synonyms :	RG7388;Ro 5503781	Chemical Name :	4-((2R,3S,4R,5S)-3-(3-Chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxamido)-3-methoxybenzoic acid

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	160.35
TPSA :	111.45 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	7.21
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	6.96
Consensus Log Po/w :	5.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.09
Solubility :	0.000503 mg/ml ; 0.000000817 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.34
Solubility :	0.00028 mg/ml ; 0.000000454 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.56
Solubility :	0.0000000171 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.98

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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