Octahydro-1H-4,7-methanoinden-5-yl methacrylate

Introduction

CAS No. :	34759-34-7	MDL No. :	MFCD28963492
Formula :	C14H20O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWAHZAIDMVNENC-UHFFFAOYSA-N
M.W :	220.31	Pubchem ID :	13782121
Synonyms :		Chemical Name :	Octahydro-1H-4,7-methanoinden-5-yl methacrylate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.88
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0824 mg/ml ; 0.000374 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.018 mg/ml ; 0.0000816 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.08 mg/ml ; 0.00942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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