(2S,3S)-5-(2-(Dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepi

Introduction

CAS No. :	33286-22-5	MDL No. :	MFCD00069252
Formula :	C22H27ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDRXZJPWHTXQRI-BHDTVMLSSA-N
M.W :	450.98	Pubchem ID :	62920
Synonyms :	CRD-401;Diltiazem (hydrochloride);(+)-cis-Diltiazem;RG 83606 HCl;Diltiazem HCl;Diltiazem hydrochloride	Chemical Name :	(2S,3S)-5-(2-(Dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetate hydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.36
TPSA :	84.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00953 mg/ml ; 0.0000211 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.96
Solubility :	0.005 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.001 mg/ml ; 0.00000222 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H319-H351-H361	Packing Group:	N/A
GHS Pictogram:

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