2-Amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride

Introduction

CAS No. :	162359-56-0	MDL No. :	MFCD00939512
Formula :	C19H34ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWZTYAVBMYWFGS-UHFFFAOYSA-N
M.W :	343.93	Pubchem ID :	107969
Synonyms :	FTY720;Fingolimod (hydrochloride);Fingolimod HCl	Chemical Name :	2-Amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	12
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	101.28
TPSA :	66.48 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 :	Yes
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0109 mg/ml ; 0.0000318 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.09
Solubility :	0.000277 mg/ml ; 0.000000805 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000595 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P202-P201-P264-P280-P308+P313-P301+P312+P330-P405	UN#:	N/A
Hazard Statements:	H302-H361	Packing Group:	N/A
GHS Pictogram:

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