(5R,5aS,8aR,9R)-9-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d

Introduction

CAS No. :	477-47-4	MDL No. :	MFCD01742647
Formula :	C22H22O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJGVMLPVUAXIQN-HAEOHBJNSA-N
M.W :	414.41	Pubchem ID :	72435
Synonyms :	Picropodophyllotoxin;AXL1717;NSC 36407;PPP	Chemical Name :	(5R,5aS,8aR,9R)-9-Hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.41
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.85
TPSA :	92.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0812 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.108 mg/ml ; 0.000261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00734 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.64

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	3462
Hazard Statements:	H301-H312-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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