3-(1,3-Dioxolan-2-yl)aniline

Introduction

CAS No. :	6398-87-4	MDL No. :	MFCD00272236
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SPLTWZBWXIJQME-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	7020362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.48
TPSA :	44.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.58
Solubility :	4.37 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	11.4 mg/ml ; 0.0692 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.28 mg/ml ; 0.00776 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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