1-Methylcyclopropane-1-carboxylic acid

Introduction

CAS No. :	6914-76-7	MDL No. :	MFCD00001290
Formula :	C5H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIZKLZKLNKQFGB-UHFFFAOYSA-N
M.W :	100.12	Pubchem ID :	81326
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.55
TPSA :	37.3 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	16.7 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	10.8 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	41.6 mg/ml ; 0.416 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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