(4aS,6R,8aS)-3-Methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol

Introduction

CAS No. :	1953-04-4	MDL No. :	MFCD00067672
Formula :	C17H22BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QORVDGQLPPAFRS-XPSHAMGMSA-N
M.W :	368.27	Pubchem ID :	121587
Synonyms :	Galantamine hydrobromide;Galanthamine hydrobromide;NSC 100058;Galanthamine;Galantamine (hydrobromide)	Chemical Name :	(4aS,6R,8aS)-3-Methoxy-11-methyl-5,6,9,10,11,12-hexahydro-4aH-benzo[2,3]benzofuro[4,3-cd]azepin-6-ol hydrobromide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.09
TPSA :	41.93 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0344 mg/ml ; 0.0000935 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.35
Solubility :	0.165 mg/ml ; 0.000449 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.406 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.65

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	1544
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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