4273-92-1 N-(4-Chloro-2,5-dimethoxyphenyl)-3-hydroxy-2-naphthamide

Introduction

CAS No. :	4273-92-1	MDL No. :	MFCD00043903
Formula :	C19H16ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QIHKTBRNOLQDGQ-UHFFFAOYSA-N
M.W :	357.79	Pubchem ID :	77955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.18
TPSA :	67.79 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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00222 mg/ml ; 0.00000621 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.92
Solubility :	0.000426 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.84
Solubility :	0.0000515 mg/ml ; 0.000000144 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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