2-Amino-2-(4-(heptyloxy)-3-(trifluoromethyl)phenethyl)propane-1,3-diol hydrochloride

Introduction

CAS No. :	942398-84-7	MDL No. :	MFCD25372041
Formula :	C19H31ClF3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEDVJGOVRLHFQG-UHFFFAOYSA-N
M.W :	413.90	Pubchem ID :	67418070
Synonyms :	MT-1303 hydrochloride;Amiselimod (hydrochloride);MT-1303;Amiselimod hydrochloride	Chemical Name :	2-Amino-2-(4-(heptyloxy)-3-(trifluoromethyl)phenethyl)propane-1,3-diol hydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	103.01
TPSA :	75.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.65
Log Po/w (WLOGP) :	5.62
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00944 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.000447 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.000476 mg/ml ; 0.00000115 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.16

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

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