Chloromethyl pivalate

Introduction

CAS No. :	18997-19-8	MDL No. :	MFCD00000884
Formula :	C6H11ClO2	Boiling Point :	-
Linear Structure Formula :	(CH3)3CCOOCH2Cl	InChI Key :	GGRHYQCXXYLUTL-UHFFFAOYSA-N
M.W :	150.60	Pubchem ID :	87885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.78
TPSA :	26.3 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.62 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.604 mg/ml ; 0.00401 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.49 mg/ml ; 0.0165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2924
Hazard Statements:	H226-H314	Packing Group:	Ⅲ
GHS Pictogram:

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