(S)-10-((Dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,

Introduction

CAS No. :	123948-87-8	MDL No. :	MFCD00870670
Formula :	C23H23N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCFGDBYHRUNTLO-QHCPKHFHSA-N
M.W :	421.45	Pubchem ID :	60700
Synonyms :	NSC 609669;SKF 104864A	Chemical Name :	(S)-10-((Dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.35
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.81
TPSA :	104.89 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 :	Yes
Log Kp (skin permeation) :	-8.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.166 mg/ml ; 0.000393 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.403 mg/ml ; 0.000955 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000826 mg/ml ; 0.00000196 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.23

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	1544
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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