8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid

Introduction

CAS No. :	313-67-7	MDL No. :	MFCD00004996
Formula :	C17H11NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBFQZRXNYIEMAW-UHFFFAOYSA-N
M.W :	341.27	Pubchem ID :	2236
Synonyms :	Aristolochic acid I;TR 1736;AristA;Birthwort;Tardolyt;NSC 50413;NSC 11926;Aristolochic Acid;Aristolochine;Aristolochin	Chemical Name :	8-Methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.79
TPSA :	110.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	2.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0131 mg/ml ; 0.0000385 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.000913 mg/ml ; 0.00000268 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0152 mg/ml ; 0.0000447 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P280-P301+P310-P311	UN#:	1544
Hazard Statements:	H301-H311-H331-H341-H350	Packing Group:	Ⅲ
GHS Pictogram:

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