trans-1-Benzyl-4-(p-tolyl)pyrrolidine-3-carboxylic acid hydrochloride

Introduction

CAS No. :	1956309-30-0	MDL No. :	MFCD28986195
Formula :	C19H22ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDUOBCQOWMQFLQ-URBRKQAFSA-N
M.W :	331.84	Pubchem ID :	91844887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.33
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.269 mg/ml ; 0.000812 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	2.26 mg/ml ; 0.00681 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00292 mg/ml ; 0.00000881 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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