Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxy

Introduction

CAS No. :	79794-75-5	MDL No. :
Formula :	C22H23ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCCNYMKQOSZNPW-UHFFFAOYSA-N
M.W :	382.88	Pubchem ID :	3957
Synonyms :	Loratidine;SCH 29851;Wyeth Brand of Loratadine;Loratadine Wyeth Brand;Alavert;Clarityn;Claritin	Chemical Name :	Ethyl 4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.66
TPSA :	42.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	5.2
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	3.72
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	4.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.000917 mg/ml ; 0.00000239 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000556 mg/ml ; 0.00000145 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.1
Solubility :	0.0000304 mg/ml ; 0.0000000794 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.56

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

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