(S)-3-(3-(((3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimeth

Introduction

CAS No. :	148849-67-6	MDL No. :	MFCD00929899
Formula :	C27H37ClN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLUKNZUABFFNQS-ZMBIFBSDSA-N
M.W :	505.05	Pubchem ID :	3045381
Synonyms :	Ivabradine (hydrochloride);S 16257;Ivabradine hydrochloride	Chemical Name :	(S)-3-(3-(((3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-benzo[d]azepin-2-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	142.89
TPSA :	60.47 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 :	Yes
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	4.72
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.0133 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0364 mg/ml ; 0.0000722 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.28
Solubility :	0.0000266 mg/ml ; 0.0000000526 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

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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