874948-63-7 (11bS)-4-Hydroxy-2,6-bis(2,4,6-triisopropylphenyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaph

Introduction

CAS No. :	874948-63-7	MDL No. :	MFCD10567009
Formula :	C50H57O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGQAQYPGJDBIQR-UHFFFAOYSA-N
M.W :	752.95	Pubchem ID :	11498681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	55
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.36
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	236.32
TPSA :	65.57 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) :	-0.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.76
Log Po/w (XLOGP3) :	14.83
Log Po/w (WLOGP) :	15.61
Log Po/w (MLOGP) :	8.54
Log Po/w (SILICOS-IT) :	14.41
Consensus Log Po/w :	12.03

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-13.75
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-16.32
Solubility :	0.0 mg/ml ; 4.82e-17 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.63
Solubility :	0.0 mg/ml ; 2.35e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.45

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

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