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

Introduction

CAS No. :	162359-55-9	MDL No. :	MFCD14705150
Formula :	C19H33NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	307.47	Pubchem ID :	-
Synonyms :	FTY720 free base;FTY-720;FTY720 (free base);FTY-720A	Chemical Name :	2-Amino-2-(4-octylphenethyl)propane-1,3-diol

Physicochemical Properties

Num. heavy atoms :	22
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 :	94.32
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0514 mg/ml ; 0.000167 mol/l
Class :	Soluble
Log S (Ali) :	-5.26
Solubility :	0.00167 mg/ml ; 0.00000544 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000532 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.27

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

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