(1S,2R,5R)-5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol hydro

Introduction

CAS No. :	120964-45-6	MDL No. :	MFCD18782644
Formula :	C12H15ClN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNSKMHKAFPRFTI-FDKLLANESA-N
M.W :	298.73	Pubchem ID :	14563109
Synonyms :	DZNep hydrochloride;3-Deazaneplanocin hydrochloride;2,3-DMMC;3-Deazaneplanocin A (hydrochloride);NSC 617989 HCl;DZNeP HCl;NSC 617989 hydrochloride;3-Deazaneplanocin A hydrochloride	Chemical Name :	(1S,2R,5R)-5-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	75.09
TPSA :	117.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-1.29
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	13.3 mg/ml ; 0.0445 mol/l
Class :	Very soluble
Log S (Ali) :	-1.12
Solubility :	22.4 mg/ml ; 0.0751 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	97.8 mg/ml ; 0.327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.91

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