3,4-Dihydro-2H-pyrrol-5-amine hydrochloride

Introduction

CAS No. :	7544-75-4	MDL No. :	MFCD00790772
Formula :	C4H9ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JEBHLIYFPKISBI-UHFFFAOYSA-N
M.W :	120.58	Pubchem ID :	12778905
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.91
TPSA :	38.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	0.56
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	0.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	35.5 mg/ml ; 0.295 mol/l
Class :	Very soluble
Log S (Ali) :	-0.26
Solubility :	65.7 mg/ml ; 0.545 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	33.8 mg/ml ; 0.28 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

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

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