5-Iodo-cytidine

Introduction

CAS No. :	1147-23-5	MDL No. :	MFCD00056070
Formula :	C9H12IN3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQQGJDJXUSAEMZ-UAKXSSHOSA-N
M.W :	369.11	Pubchem ID :	159359
Synonyms :	5-Iodo-D-cytidine	Chemical Name :	5-Iodo-cytidine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	68.56
TPSA :	130.83 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	-2.27
Log Po/w (MLOGP) :	-1.02
Log Po/w (SILICOS-IT) :	-1.27
Consensus Log Po/w :	-1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	25.6 mg/ml ; 0.0693 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	113.0 mg/ml ; 0.306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.12
Solubility :	487.0 mg/ml ; 1.32 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.06

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

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