2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride

Introduction

CAS No. :	14919-77-8	MDL No. :	MFCD00078571
Formula :	C10H16ClN3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULFCBIUXQQYDEI-UHFFFAOYSA-N
M.W :	293.70	Pubchem ID :	26964
Synonyms :	Serazide;Ro 4-4602;Benserazide (hydrochloride);Benserazide HCl	Chemical Name :	2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	7.0
Molar Refractivity :	68.54
TPSA :	148.07 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	-1.11
Log Po/w (MLOGP) :	-1.17
Log Po/w (SILICOS-IT) :	-1.64
Consensus Log Po/w :	-0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	18.4 mg/ml ; 0.0627 mol/l
Class :	Very soluble
Log S (Ali) :	-2.17
Solubility :	1.97 mg/ml ; 0.00672 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	65.3 mg/ml ; 0.222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	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