(R)-1-(4-((1aR,6r,10bS)-1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c][7]annulen-6-yl)p

Introduction

CAS No. :	167465-36-3	MDL No. :	MFCD00942300
Formula :	C32H34Cl3F2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPFVQKPWGDRLHL-ZLYBXYBFSA-N
M.W :	636.99	Pubchem ID :	153997
Synonyms :	LY-335979 trihydrochloride;RS 33295-198 trihydrochloride;RS 33295-198;LY335979;Zosuquidar (hydrochloride);D06387 3HCl;RS 33295-198 3HCl;LY335979 3HCl;Zosuquidar trihydrochloride	Chemical Name :	(R)-1-(4-((1aR,6r,10bS)-1,1-Difluoro-1,1a,6,10b-tetrahydrodibenzo[a,e]cyclopropa[c][7]annulen-6-yl)piperazin-1-yl)-3-(quinolin-5-yloxy)propan-2-ol trihydrochloride

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.34
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	175.07
TPSA :	48.83 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.31
Log Po/w (WLOGP) :	7.37
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	5.11
Consensus Log Po/w :	4.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.39
Solubility :	0.00000262 mg/ml ; 0.0000000041 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.16
Solubility :	0.00000438 mg/ml ; 0.0000000069 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.29
Solubility :	0.000000329 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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