3-[6-Amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol

Introduction

CAS No. :	1431985-92-0	MDL No. :	MFCD26936347
Formula :	C20H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJLMANFTWLNAKC-UHFFFAOYSA-N
M.W :	352.38	Pubchem ID :	46173038
Synonyms :		Chemical Name :	3-[6-Amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.15
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	101.01
TPSA :	86.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0177 mg/ml ; 0.0000503 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00534 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.47
Solubility :	0.00012 mg/ml ; 0.000000341 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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