2,5-Diamino-2-(difluoromethyl)pentanoic acid hydrochloride hydrate

Introduction

CAS No. :	96020-91-6	MDL No. :	MFCD00242734
Formula :	C6H15ClF2N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJPAMFNRCFEGSD-UHFFFAOYSA-N
M.W :	236.64	Pubchem ID :	441361
Synonyms :	DFMO hydrochloride hydrate;MDL-71782 hydrochloride hydrate;Eflornithine;DFMO;DL-α-Difluoromethylornithine (hydrochloride hydrate);Difluoromethylornithine hydrochloride hydrate;α-difluoromethylornithine hydrochloride hydrate;RMI-71782 hydrochloride hydrate	Chemical Name :	2,5-Diamino-2-(difluoromethyl)pentanoic acid hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	48.3
TPSA :	98.57 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) :	-9.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.59
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-2.82
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	-0.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.65
Solubility :	1070.0 mg/ml ; 4.51 mol/l
Class :	Highly soluble
Log S (Ali) :	1.07
Solubility :	2760.0 mg/ml ; 11.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	92.9 mg/ml ; 0.393 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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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