2-(2,4-Dichlorophenyl)propan-2-amine hydrochloride

Introduction

CAS No. :	1216497-60-7	MDL No. :	MFCD12914022
Formula :	C9H12Cl3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	240.56	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	60.6
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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0411 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.053 mg/ml ; 0.00022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0192 mg/ml ; 0.0000796 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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