H-Phe(3,4-DiCl)-OMe.HCl

Introduction

CAS No. :	173522-95-7	MDL No. :	MFCD06796736
Formula :	C10H12Cl3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NOTFEHXAVUQWDQ-FVGYRXGTSA-N
M.W :	284.57	Pubchem ID :	46735197
Synonyms :		Chemical Name :	H-Phe(3,4-DiCl)-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.81
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.84
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.167 mg/ml ; 0.000588 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.141 mg/ml ; 0.000494 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0445 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

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

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