H-Dap-OH.HCl

Introduction

CAS No. :	1482-97-9	MDL No. :	MFCD00065497
Formula :	C3H9ClN2O2	Boiling Point :	-
Linear Structure Formula :	CH(NH2)(CH2NH2)COOH·HCl	InChI Key :	-
M.W :	140.57	Pubchem ID :	-
Synonyms :	2,3-Diaminopropionic acid hydrochloride	Chemical Name :	H-Dap-OH.HCl

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	30.69
TPSA :	89.34 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) :	-9.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-3.5
Log Po/w (WLOGP) :	-0.84
Log Po/w (MLOGP) :	-3.46
Log Po/w (SILICOS-IT) :	-1.69
Consensus Log Po/w :	-1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.63
Solubility :	5930.0 mg/ml ; 42.2 mol/l
Class :	Highly soluble
Log S (Ali) :	2.2
Solubility :	22500.0 mg/ml ; 160.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.08
Solubility :	1700.0 mg/ml ; 12.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

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:

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