8-Chloro-11-(1-((5-methylpyridin-3-yl)methyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohep

Introduction

CAS No. :	182349-12-8	MDL No. :	MFCD00926499
Formula :	C30H30ClN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYBLCDXVHQWMSU-WLHGVMLRSA-N
M.W :	532.03	Pubchem ID :	6449107
Synonyms :	UR-12592 Fumarate;Rupatadine (fumarate)	Chemical Name :	8-Chloro-11-(1-((5-methylpyridin-3-yl)methyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine fumarate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	152.03
TPSA :	103.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.44
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	4.81
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	6.44
Consensus Log Po/w :	4.33

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00385 mg/ml ; 0.00000724 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00698 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-9.53
Solubility :	0.000000158 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

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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