(2-Amino-4,5-dimethoxyphenyl)(p-tolyl)methanone

Introduction

CAS No. :	391251-83-5	MDL No. :	MFCD06739582
Formula :	C16H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RZPGVXAXYJOPTJ-UHFFFAOYSA-N
M.W :	271.31	Pubchem ID :	7148517
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.67
TPSA :	61.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0367 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.0105 mg/ml ; 0.0000386 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.15
Solubility :	0.00193 mg/ml ; 0.00000713 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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