4',2,2-Trimethylpropiophenone

Introduction

CAS No. :	30314-44-4	MDL No. :	MFCD00090006
Formula :	C12H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYWGAHRBGCEFAO-UHFFFAOYSA-N
M.W :	176.26	Pubchem ID :	198093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.76
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0792 mg/ml ; 0.000449 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0506 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0202 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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