872-32-2|2-Methyl-1-pyrroline

Introduction

CAS No. :	872-32-2	MDL No. :	MFCD00128806
Formula :	C5H9N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CTSZPNIMMLSKDV-UHFFFAOYSA-N
M.W :	83.13	Pubchem ID :	70103
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.05
TPSA :	12.36 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	2.43 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	1.47 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.3
Solubility :	4.2 mg/ml ; 0.0505 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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