36838-71-8 4-Methylenetetrahydro-2H-pyran

Introduction

CAS No. :	36838-71-8	MDL No. :	MFCD09970801
Formula :	C6H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NSELYKZLLNWRED-UHFFFAOYSA-N
M.W :	98.14	Pubchem ID :	548975
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.45
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	10.3 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	23.7 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	4.78 mg/ml ; 0.0488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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