(R)-1-(3-Methoxyphenyl)propan-1-amine

Introduction

CAS No. :	623143-36-2	MDL No. :	MFCD08057311
Formula :	C10H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YKOYYTCNJPJMSK-SNVBAGLBSA-N
M.W :	165.23	Pubchem ID :	28799813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.22
TPSA :	35.25 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.743 mg/ml ; 0.0045 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.586 mg/ml ; 0.00355 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.166 mg/ml ; 0.001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	2735
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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