(S)-1-(p-Tolyl)ethanamine

Introduction

CAS No. :	27298-98-2	MDL No. :	MFCD00145246
Formula :	C9H13N	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH3)(C6H4CH3)	InChI Key :	UZDDXUMOXKDXNE-QMMMGPOBSA-N
M.W :	135.21	Pubchem ID :	7015759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.89
TPSA :	26.02 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.25 mg/ml ; 0.00927 mol/l
Class :	Soluble
Log S (Ali) :	-1.71
Solubility :	2.66 mg/ml ; 0.0197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.2 mg/ml ; 0.00148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2735
Hazard Statements:	H314-H227	Packing Group:	Ⅲ
GHS Pictogram:

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