(S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Introduction

CAS No. :	86639-52-3	MDL No. :	MFCD00871873
Formula :	C22H20N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJHBVJOVLFPMQE-QFIPXVFZSA-N
M.W :	392.40	Pubchem ID :	104842
Synonyms :	7-Ethyl-10-hydroxycamptothecin;NK 012;irinotecan metabolite.;10-hydroxy-7-ethylcamptothecin;7-ethyl-10-hydroxy-20(S)-Camptothecin	Chemical Name :	(S)-4,11-Diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.32
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.11
TPSA :	101.65 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0469 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0442 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.01
Solubility :	0.000383 mg/ml ; 0.000000977 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.07

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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