5-Methylcyclocytidine hydrochloride

Introduction

CAS No. :	51391-96-9	MDL No. :	MFCD12911590
Formula :	C10H14ClN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTLAKIOXMNOMIC-HSMTUSTJSA-N
M.W :	275.69	Pubchem ID :	51066585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.04
TPSA :	100.59 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) :	-8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.2
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-0.91
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	29.3 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	105.0 mg/ml ; 0.382 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	178.0 mg/ml ; 0.647 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.26

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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