6-Iodobenzo[d][1,3]dioxol-5-amine

Introduction

CAS No. :	1000802-34-5	MDL No. :	MFCD23728743
Formula :	C7H6INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJMNGYVZGVGPQH-UHFFFAOYSA-N
M.W :	263.03	Pubchem ID :	53488068
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.63
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.298 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.48 mg/ml ; 0.00563 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.474 mg/ml ; 0.0018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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