2-Acetylphenanthrene

Introduction

CAS No. :	5960-69-0	MDL No. :	MFCD00001171
Formula :	C16H12O	Boiling Point :	No data available
Linear Structure Formula :	(C14H9)COCH3	InChI Key :	CWILMKDSVMROHT-UHFFFAOYSA-N
M.W :	220.27	Pubchem ID :	80060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.65
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	4.41
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.00862 mg/ml ; 0.0000391 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.0113 mg/ml ; 0.0000514 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.000179 mg/ml ; 0.000000811 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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

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