(S)-(-)-5,5'-Dichloro-6,6'-dimethoxy-2,2'-bis(diphenylphosphino)-1,1'-biphenyl

Introduction

CAS No. :	185913-98-8	MDL No. :	MFCD03426987
Formula :	C38H30Cl2O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCBRCSSVOVNEIX-UHFFFAOYSA-N
M.W :	651.50	Pubchem ID :	5165044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.05
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	192.29
TPSA :	45.64 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) :	-3.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.56
Log Po/w (XLOGP3) :	10.12
Log Po/w (WLOGP) :	8.19
Log Po/w (MLOGP) :	7.95
Log Po/w (SILICOS-IT) :	11.87
Consensus Log Po/w :	8.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-10.27
Solubility :	0.0000000353 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-11.01
Solubility :	0.0000000064 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.32
Solubility :	0.0 mg/ml ; 4.83e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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