(S)-3-(3,4-Dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

Introduction

CAS No. :	28860-95-9	MDL No. :	MFCD00069231
Formula :	C10H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZFNLOMSOLWIDK-JTQLQIEISA-N
M.W :	226.23	Pubchem ID :	34359
Synonyms :	(S)-(-)-Carbidopa	Chemical Name :	(S)-3-(3,4-Dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	57.19
TPSA :	115.81 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) :	-9.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.26
Log Po/w (XLOGP3) :	-2.17
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-1.95
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.11
Solubility :	292.0 mg/ml ; 1.29 mol/l
Class :	Highly soluble
Log S (Ali) :	0.27
Solubility :	420.0 mg/ml ; 1.86 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	15.6 mg/ml ; 0.0689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine