(1R,2R)-N-((2S,3S)-2-Amino-3-methylpentyl)-N-(4'-propyl-[1,1'-biphenyl]-4-yl)-2-(pyridin-2-yl)cyclop

Introduction

CAS No. :	1609563-71-4	MDL No. :	MFCD31657321
Formula :	C30H39Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZRMICUFWAJDIQJ-QUDNCWCRSA-N
M.W :	528.56	Pubchem ID :	134128291
Synonyms :	(1R,2R)-2-PCCA hydrochloride	Chemical Name :	(1R,2R)-N-((2S,3S)-2-Amino-3-methylpentyl)-N-(4'-propyl-[1,1'-biphenyl]-4-yl)-2-(pyridin-2-yl)cyclopropane-1-carboxamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.4
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	156.13
TPSA :	59.22 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.48
Log Po/w (WLOGP) :	7.82
Log Po/w (MLOGP) :	4.55
Log Po/w (SILICOS-IT) :	6.24
Consensus Log Po/w :	5.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.47
Solubility :	0.0000178 mg/ml ; 0.0000000336 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.56
Solubility :	0.00000147 mg/ml ; 0.0000000028 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.1
Solubility :	0.000000419 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.66

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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