143062-84-4 (1R,2S)-2-Fluorocyclopropanamine 4-methylbenzenesulfonate

Introduction

CAS No. :	143062-84-4	MDL No. :	MFCD01861147
Formula :	C10H14FNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUWZMHVPMZXIRU-LMLSDSMGSA-N
M.W :	247.29	Pubchem ID :	53350313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.45
TPSA :	88.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	-1.35
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	45.6 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	239.0 mg/ml ; 0.967 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.83 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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