(S)-N,α-Dimethylbenzylamine

Introduction

CAS No. :	19131-99-8	MDL No. :	MFCD00067113
Formula :	C9H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCSSHZGQHHEHPZ-QMMMGPOBSA-N
M.W :	135.21	Pubchem ID :	2060073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.82
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.19 mg/ml ; 0.00881 mol/l
Class :	Soluble
Log S (Ali) :	-1.56
Solubility :	3.75 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.078 mg/ml ; 0.000577 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P370+P378-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H227-H302+H312+H332-H314	Packing Group:	Ⅱ
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