PtttadP

Introduction

CAS No. :	1196864-51-3	MDL No. :	N/A
Formula :	C46H44N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BBKHHDROLQEEMN-UHFFFAOYSA-N
M.W :	720.85	Pubchem ID :	101578376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	54
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.33
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	222.18
TPSA :	115.44 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 :	Yes
Log Kp (skin permeation) :	-2.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.82
Log Po/w (XLOGP3) :	11.11
Log Po/w (WLOGP) :	9.31
Log Po/w (MLOGP) :	6.46
Log Po/w (SILICOS-IT) :	11.18
Consensus Log Po/w :	8.78

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-10.76
Solubility :	0.0000000126 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.5
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-14.73
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.08

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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