(S)-10-((Dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-

Introduction

CAS No. :	119413-54-6	MDL No. :	MFCD00866235
Formula :	C23H24ClN3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	457.91	Pubchem ID :	-
Synonyms :	SKF 104864A hydrochloride;NSC 609669 hydrochloride;SKF 104864A;NSC 609669;Topotecan (hydrochloride);NSC 609699;SKFS 104864A;Nogitecan HCl;Topotecan HCl	Chemical Name :	(S)-10-((Dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
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 :	121.78
TPSA :	104.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0344 mg/ml ; 0.0000752 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.85
Solubility :	0.0647 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.71
Solubility :	0.000897 mg/ml ; 0.00000196 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.3

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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