877399-73-0|1-Boc-4-(4-Iodo-1H-pyrazol-1-yl)piperidine

Introduction

CAS No. :	877399-73-0	MDL No. :	MFCD12913927
Formula :	C13H20IN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IONGFFYQZADMPH-UHFFFAOYSA-N
M.W :	377.22	Pubchem ID :	45480389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.69
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.88
TPSA :	47.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.115 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.521 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.763 mg/ml ; 0.00202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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