Methanesulfonato(2-dicyclohexylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-amino-1,1'-biphenyl

Introduction

CAS No. :	1445085-55-1	MDL No. :	MFCD22417234
Formula :	C46H62NO3PPdS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	846.45	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	53
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.48
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	228.47
TPSA :	105.19 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) :	-2.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.95
Log Po/w (WLOGP) :	13.48
Log Po/w (MLOGP) :	7.91
Log Po/w (SILICOS-IT) :	10.66
Consensus Log Po/w :	8.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-12.42
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.16
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-10.21
Solubility :	0.0000000518 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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