2-((1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid

Introduction

CAS No. :	1138245-13-2	MDL No. :	MFCD28411425
Formula :	C12H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTBQORVNHOIASH-CKYFFXLPSA-N
M.W :	209.28	Pubchem ID :	59509752
Synonyms :	DS5565	Chemical Name :	2-((1R,5S,6S)-6-(Aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.32
TPSA :	63.32 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) :	-8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	-1.7
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.2
Solubility :	330.0 mg/ml ; 1.58 mol/l
Class :	Highly soluble
Log S (Ali) :	0.88
Solubility :	1600.0 mg/ml ; 7.64 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.98 mg/ml ; 0.019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

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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