N-((2S,3S,5S)-5-Amino-3-hydroxy-1,6-diphenylhexan-2-yl)-2-(2,6-dimethylphenoxy)acetamide hydrochlori

Introduction

CAS No. :	2068137-94-8	MDL No. :	MFCD30536244
Formula :	C28H35ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGIJXQIBGNWEFK-OUKLVGRUSA-N
M.W :	483.04	Pubchem ID :	123134786
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	139.32
TPSA :	84.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	5.46
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.97
Solubility :	0.000519 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.15
Solubility :	0.0000343 mg/ml ; 0.000000071 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.66
Solubility :	0.00000107 mg/ml ; 0.0000000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.21

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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