(1R,2R)-N,N'-(Cyclohexane-1,2-diyl)bis(2-(diphenylphosphino)benzamide)

Introduction

CAS No. :	138517-61-0	MDL No. :	MFCD01631273
Formula :	C44H40N2O2P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AXMSEDAJMGFTLR-XRSDMRJBSA-N
M.W :	690.74	Pubchem ID :	2734568
Synonyms :

Physicochemical Properties

Num. heavy atoms :	50
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.14
Num. rotatable bonds :	12
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	211.29
TPSA :	85.38 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	5.81
Log Po/w (XLOGP3) :	8.88
Log Po/w (WLOGP) :	6.67
Log Po/w (MLOGP) :	6.64
Log Po/w (SILICOS-IT) :	10.01
Consensus Log Po/w :	7.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.46
Solubility :	0.000000241 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.56
Solubility :	0.0000000191 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.98
Solubility :	0.0 mg/ml ; 1.05e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.81

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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