(S)-4-Ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Introduction

CAS No. :	7689-03-4	MDL No. :	MFCD00081076
Formula :	C20H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSJKWCGYPAHWDS-FQEVSTJZSA-N
M.W :	348.35	Pubchem ID :	24360
Synonyms :	Campathecin;CPT;(+)-Camptothecin;20(S)-Camptothecine;d-Camptothecin;Camptothecine;NSC 94600;MAG-CPT;(S)-(+)-Camptothecin	Chemical Name :	(S)-4-Ethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.31
TPSA :	81.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.114 mg/ml ; 0.000327 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.299 mg/ml ; 0.000858 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.00052 mg/ml ; 0.00000149 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.84

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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