1-Benzyl-3-pyrroline

Introduction

CAS No. :	6913-92-4	MDL No. :	MFCD00012324
Formula :	C11H13N	Boiling Point :	No data available
Linear Structure Formula :	C4H6NCH2C6H5	InChI Key :	LRFHKHHUKGZIGE-UHFFFAOYSA-N
M.W :	159.23	Pubchem ID :	561506
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.86
TPSA :	3.24 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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.764 mg/ml ; 0.0048 mol/l
Class :	Soluble
Log S (Ali) :	-1.68
Solubility :	3.29 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.272 mg/ml ; 0.00171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine