8-Chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

Introduction

CAS No. :	100643-71-8	MDL No. :	MFCD00871949
Formula :	C19H19ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JAUOIFJMECXRGI-UHFFFAOYSA-N
M.W :	310.82	Pubchem ID :	124087
Synonyms :	Sch34117;Descarboethoxyloratadine;Aerius;Neoclarityn;Clarinex;NSC 675447	Chemical Name :	8-Chloro-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.47
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	4.5
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	5.17
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.01
Solubility :	0.00307 mg/ml ; 0.00000987 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.0056 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.38
Solubility :	0.0000129 mg/ml ; 0.0000000416 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

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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