N-(9,10-Dioxo-9,10-dihydrophenanthren-2-yl)pivalamide

Introduction

CAS No. :	345630-40-2	MDL No. :	MFCD06411448
Formula :	C19H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZQDDSYKVYARDW-UHFFFAOYSA-N
M.W :	307.34	Pubchem ID :	9926586
Synonyms :		Chemical Name :	N-(9,10-Dioxo-9,10-dihydrophenanthren-2-yl)pivalamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.01
TPSA :	63.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0399 mg/ml ; 0.00013 mol/l
Class :	Soluble
Log S (Ali) :	-4.1
Solubility :	0.0246 mg/ml ; 0.0000801 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.000112 mg/ml ; 0.000000364 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

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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