3-((4-Chlorophenyl)carbamoyl)naphthalen-2-yl dihydrogen phosphate

Introduction

CAS No. :	18228-17-6	MDL No. :	MFCD00042718
Formula :	C17H13ClNO5P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQAQWBFHPMSXKR-UHFFFAOYSA-N
M.W :	377.72	Pubchem ID :	87517
Synonyms :	Naphtholas-ephosphate;2-naphthol-AS-E-phosphate	Chemical Name :	3-((4-Chlorophenyl)carbamoyl)naphthalen-2-yl dihydrogen phosphate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	95.84
TPSA :	105.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.024 mg/ml ; 0.0000636 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00531 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000664 mg/ml ; 0.00000176 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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

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