(2S)-3,3'-Diphenyl[2,2'-binaphthalene]-1,1'-diol

Introduction

CAS No. :	147702-14-5	MDL No. :	MFCD08459338
Formula :	C32H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDTDVKKGYBULHF-UHFFFAOYSA-N
M.W :	438.52	Pubchem ID :	5251124
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	141.81
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.06
Log Po/w (XLOGP3) :	8.59
Log Po/w (WLOGP) :	8.41
Log Po/w (MLOGP) :	6.05
Log Po/w (SILICOS-IT) :	7.68
Consensus Log Po/w :	6.96

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.47
Solubility :	0.00000149 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.31
Solubility :	0.000000212 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.04
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	1759
Hazard Statements:	H315-H318-H335-H413	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine