2-Isopropylfuran

Introduction

CAS No. :	10599-59-4	MDL No. :	MFCD10000651
Formula :	C7H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFOPCURQYRRFRQ-UHFFFAOYSA-N
M.W :	110.15	Pubchem ID :	12200728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.29
TPSA :	13.14 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.586 mg/ml ; 0.00532 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	0.963 mg/ml ; 0.00875 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.469 mg/ml ; 0.00426 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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