(2R,3R,3aS,9aR)-2-(Hydroxymethyl)-6-imino-3,3a,6,9a-tetrahydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrim

Introduction

CAS No. :	10212-25-6	MDL No. :	MFCD00012636
Formula :	C9H12ClN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZOWNALBTMILAP-JBMRGDGGSA-N
M.W :	261.66	Pubchem ID :	25050
Synonyms :	Cyclo-CMP hydrochloride;Cyclo-C;2,2′-O-Cyclocytidine hydrochloride;NSC 145668;Cyclocytidine (hydrochloride);NSC 145668 HCl;Cyclocytidine HCl;Ancitabine hydrochloride	Chemical Name :	(2R,3R,3aS,9aR)-2-(Hydroxymethyl)-6-imino-3,3a,6,9a-tetrahydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-3-ol hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	57.07
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) :	-9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.57
Log Po/w (WLOGP) :	-1.15
Log Po/w (MLOGP) :	-1.2
Log Po/w (SILICOS-IT) :	-1.11
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) :	-0.67
Solubility :	56.2 mg/ml ; 0.215 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	242.0 mg/ml ; 0.924 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.2
Solubility :	413.0 mg/ml ; 1.58 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.11

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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