Dicyclohexyl(2',4',6'-triisopropyl-3,6-dimethoxy-[1,1'-biphenyl]-2-yl)phosphine-(2-(2-aminoethyl)phe

Introduction

CAS No. :	1148148-01-9	MDL No. :	MFCD12545956
Formula :	C43H62ClNO2PPd	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IWMMXPNBCHCFCY-UHFFFAOYSA-M
M.W :	797.80	Pubchem ID :	25112666
Synonyms :

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.58
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	217.29
TPSA :	40.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	12.45
Log Po/w (WLOGP) :	11.91
Log Po/w (MLOGP) :	7.43
Log Po/w (SILICOS-IT) :	10.78
Consensus Log Po/w :	8.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-12.24
Solubility :	0.0000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.32
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.14
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	7.43

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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