(E)-2-(3-(Pyrrolidin-1-yl)-1-(p-tolyl)prop-1-en-1-yl)pyridine hydrochloride hydrate

Introduction

CAS No. :	6138-79-0	MDL No. :	MFCD00150574
Formula :	C19H25ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	332.87	Pubchem ID :	-
Synonyms :	Triprolidine Hydrochloride;Triprolidine hydrochloride monohydrate	Chemical Name :	(E)-2-(3-(Pyrrolidin-1-yl)-1-(p-tolyl)prop-1-en-1-yl)pyridine hydrochloride hydrate

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 :	102.53
TPSA :	25.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00659 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.49
Solubility :	0.0107 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.87
Solubility :	0.000452 mg/ml ; 0.00000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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

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