Pivalic acid

Introduction

CAS No. :	75-98-9	MDL No. :	MFCD00004194
Formula :	C5H10O2	Boiling Point :	-
Linear Structure Formula :	((CH3)3C)COOH	InChI Key :	IUGYQRQAERSCNH-UHFFFAOYSA-N
M.W :	102.13	Pubchem ID :	6417
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 :	27.66
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.33
Solubility :	4.74 mg/ml ; 0.0464 mol/l
Class :	Very soluble
Log S (Ali) :	-1.86
Solubility :	1.41 mg/ml ; 0.0138 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	41.8 mg/ml ; 0.409 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-P303+P361+P353-P304+P340-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅱ
GHS Pictogram:

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