H-D-Phe(4-NO2)-OMe.HCl

Introduction

CAS No. :	67877-95-6	MDL No. :	MFCD00797553
Formula :	C10H13ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTHMRXRBXYHLRA-SBSPUUFOSA-N
M.W :	260.67	Pubchem ID :	56777044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.61
TPSA :	98.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.67 mg/ml ; 0.0064 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.299 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.88 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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