(S)-1-(2,4-Dimethylphenyl)ethanamine hydrochloride

Introduction

CAS No. :	1305710-73-9	MDL No. :	MFCD12757576
Formula :	C10H16ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEJOLDFDJBUDBQ-FVGYRXGTSA-N
M.W :	185.69	Pubchem ID :	47002201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.82
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.185 mg/ml ; 0.000994 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.229 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.11 mg/ml ; 0.00059 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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