1-Methyl-1H-pyrrol-3-amine hydrochloride

Introduction

CAS No. :	1194757-83-9	MDL No. :	MFCD27923120
Formula :	C5H9ClN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OGKCWSMABIEYBZ-UHFFFAOYSA-N
M.W :	132.59	Pubchem ID :	57471980
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.06
TPSA :	30.95 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	3.21 mg/ml ; 0.0242 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	12.9 mg/ml ; 0.0976 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	25.0 mg/ml ; 0.189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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