8-Bromo-cAMP sodium salt

Introduction

CAS No. :	76939-46-3	MDL No. :	MFCD00005844
Formula :	C10H10BrN5NaO6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMRMZQATXPQOTP-GWTDSMLYSA-M
M.W :	430.08	Pubchem ID :	23702958
Synonyms :	8-Bromo-cAMP sodium salt;8-Br-Camp sodium salt;8 Br cAMP Na;8-Br-cAMP sodium;8-Bromoadenosine 3',5'-cyclic monophosphate;8-bromo-Cyclic AMP (sodium salt);8-Bromo-cAMP	Chemical Name :	8-Bromo-cAMP sodium salt

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.4
TPSA :	167.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-15.59
Log Po/w (XLOGP3) :	-2.27
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	-1.6
Log Po/w (SILICOS-IT) :	-1.85
Consensus Log Po/w :	-4.25

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	22.2 mg/ml ; 0.0515 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	83.3 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.3
Solubility :	217.0 mg/ml ; 0.504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.42

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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