892-48-8 5'-Chloro-5'-deoxyadenosine

Introduction

CAS No. :	892-48-8	MDL No. :	MFCD00049038
Formula :	C10H12ClN5O3	Boiling Point :	-
Linear Structure Formula :	ClCH2C4H4O(OH)2C5H2N4NH2	InChI Key :	IYSNPOMTKFZDHZ-KQYNXXCUSA-N
M.W :	285.69	Pubchem ID :	5327118
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	66.31
TPSA :	119.31 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) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-1.05
Log Po/w (MLOGP) :	-1.65
Log Po/w (SILICOS-IT) :	-1.25
Consensus Log Po/w :	-0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	4.61 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	2.89 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	47.9 mg/ml ; 0.167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.96

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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