1265884-98-7 5-(11bR)-Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl-5H-dibenz[b,f]azepine

Introduction

CAS No. :	1265884-98-7	MDL No. :	N/A
Formula :	C34H22NO2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KOVOHCVLXRKTGN-UHFFFAOYSA-N
M.W :	507.52	Pubchem ID :	46844662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	35
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	163.62
TPSA :	29.52 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) :	-2.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.75
Log Po/w (XLOGP3) :	9.93
Log Po/w (WLOGP) :	10.08
Log Po/w (MLOGP) :	6.27
Log Po/w (SILICOS-IT) :	6.63
Consensus Log Po/w :	7.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.86
Solubility :	0.0000000704 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.48
Solubility :	0.000000017 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.74
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.94

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

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