(S)-1-(3,4-Difluorophenyl)propan-1-amine hydrochloride

Introduction

CAS No. :	1785760-88-4	MDL No. :	MFCD12757716
Formula :	C9H12ClF2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNFNPNSBDYSQAL-FVGYRXGTSA-N
M.W :	207.65	Pubchem ID :	53484814
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.61
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.188 mg/ml ; 0.000903 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.256 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0768 mg/ml ; 0.00037 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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

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