(S)-1-(4-Methoxyphenyl)ethylamine

Introduction

CAS No. :	41851-59-6	MDL No. :	MFCD00671660
Formula :	C9H13NO	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH3)(C6H4OCH3)	InChI Key :	JTDGKQNNPKXKII-ZETCQYMHSA-N
M.W :	151.21	Pubchem ID :	793467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.41
TPSA :	35.25 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.43 mg/ml ; 0.00943 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	1.9 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.394 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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