1-Phenylpyrrolidine

Introduction

CAS No. :	4096-21-3	MDL No. :	MFCD00015897
Formula :	C10H13N	Boiling Point :	-
Linear Structure Formula :	C6H5N(CH2)4	InChI Key :	VDQQJMHXZCMNMU-UHFFFAOYSA-N
M.W :	147.22	Pubchem ID :	77726
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.08
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.0684 mg/ml ; 0.000464 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.0715 mg/ml ; 0.000486 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.222 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312	Packing Group:	N/A
GHS Pictogram:

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