1-((2S,3S)-2-(Benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazo

Introduction

CAS No. :	184177-83-1	MDL No. :	MFCD11977288
Formula :	C30H35N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLRPRKJUMRQTOV-IADCTJSHSA-N
M.W :	513.63	Pubchem ID :	46223297
Synonyms :		Chemical Name :	1-((2S,3S)-2-(Benzyloxy)pentan-3-yl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.33
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	157.21
TPSA :	75.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.38
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.17
Solubility :	0.000345 mg/ml ; 0.000000671 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.57
Solubility :	0.000138 mg/ml ; 0.00000027 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000403 mg/ml ; 0.0000000785 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.77

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine