(S)-1-(3,5-Difluorophenyl)ethanamine

Introduction

CAS No. :	444643-16-7	MDL No. :	MFCD06761827
Formula :	C8H9F2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTIXPIMMHGCRJD-YFKPBYRVSA-N
M.W :	157.16	Pubchem ID :	40786938
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.84
TPSA :	26.02 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.5 mg/ml ; 0.00952 mol/l
Class :	Soluble
Log S (Ali) :	-1.53
Solubility :	4.64 mg/ml ; 0.0295 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.15 mg/ml ; 0.000957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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