76958-07-1 6-Chlorobenzo[d][1,3]dioxol-5-amine

Introduction

CAS No. :	76958-07-1	MDL No. :	MFCD07643211
Formula :	C7H6ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BGIZUCQONQQINR-UHFFFAOYSA-N
M.W :	171.58	Pubchem ID :	6484116
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 :	41.92
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.739 mg/ml ; 0.00431 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.01 mg/ml ; 0.00591 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.68 mg/ml ; 0.00396 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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