4-Isopropyl-2,2-dimethylbenzo[d][1,3]dioxole

Introduction

CAS No. :	201166-22-5	MDL No. :	MFCD12024638
Formula :	C12H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHDJXCHGRUOYCV-UHFFFAOYSA-N
M.W :	192.25	Pubchem ID :	19710760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.74
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.01
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0643 mg/ml ; 0.000335 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.0542 mg/ml ; 0.000282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0351 mg/ml ; 0.000182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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