H-DL-Pro-NH2.HCl

Introduction

CAS No. :	115630-49-4	MDL No. :	MFCD00237860
Formula :	C5H11ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CSKSDAVTCKIENY-UHFFFAOYSA-N
M.W :	150.61	Pubchem ID :	3016353
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.62
TPSA :	55.12 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.66
Solubility :	32.7 mg/ml ; 0.217 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	34.8 mg/ml ; 0.231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	68.4 mg/ml ; 0.454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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