Calcium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

Introduction

CAS No. :	137-08-6	MDL No. :	MFCD00002766
Formula :	C18H32CaN2O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	476.53	Pubchem ID :	-
Synonyms :	Calcium pantothenate;Calcium D-pantothenate;D-Pantothenic Acid Calcium;Calcium D-Panthotenate;Vitamin B5 calcium salt	Chemical Name :	Calcium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	14
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	100.54
TPSA :	219.38 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) :	-10.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-44.61
Log Po/w (XLOGP3) :	-2.15
Log Po/w (WLOGP) :	-4.76
Log Po/w (MLOGP) :	-2.02
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	-10.79

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	145.0 mg/ml ; 0.305 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	5.64 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	302.0 mg/ml ; 0.634 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.93

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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