(5S,6R,7R,9R)-6-Methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-17-oxa-4b,9a,15-tria

Introduction

CAS No. :	62996-74-1	MDL No. :	MFCD18252446
Formula :	C28H26N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	466.53	Pubchem ID :	-
Synonyms :	STS;AM-2282;Staurosporin.;CGP-39360;CGP 41251;Antibiotic 230;Stsp;AM-2282，Antibiotic AM-2282;Antibiotic AM-2282	Chemical Name :	(5S,6R,7R,9R)-6-Methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-17-oxa-4b,9a,15-triaza-5,9-methanodibenzo[b,h]cyclonona[jkl]cyclopenta[e]-as-indacen-14-one

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.32
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	140.84
TPSA :	72.94 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 :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00253 mg/ml ; 0.00000542 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.78
Solubility :	0.00779 mg/ml ; 0.0000167 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000362 mg/ml ; 0.0000000776 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.33

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

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