5013-77-4|N-Methyl-2,4-dichlorobenzylamine

Introduction

CAS No. :	5013-77-4	MDL No. :	MFCD00045185
Formula :	C8H9Cl2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GUJXWKXDISDARD-UHFFFAOYSA-N
M.W :	190.07	Pubchem ID :	485424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.04
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.78

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.168 mg/ml ; 0.000883 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.371 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.00637 mg/ml ; 0.0000335 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine