38821-49-7 Carbidopa monohydrate

Introduction

CAS No. :	38821-49-7	MDL No. :	MFCD00889211
Formula :	C10H16N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTAOMKOIBXZKND-PPHPATTJSA-N
M.W :	244.24	Pubchem ID :	38101
Synonyms :	Carbidopa (hydrate);S(-)-Carbidopa;(S)-(-)-Carbidopa monohydrate	Chemical Name :	Carbidopa monohydrate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	6.0
Molar Refractivity :	60.24
TPSA :	125.04 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) :	-9.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-2.64
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	-2.75
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-1.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.31
Solubility :	501.0 mg/ml ; 2.05 mol/l
Class :	Highly soluble
Log S (Ali) :	0.56
Solubility :	892.0 mg/ml ; 3.65 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	16.8 mg/ml ; 0.0689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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