tert-Butyl 3-hydroxypent-4-enoate

Introduction

CAS No. :	122763-67-1	MDL No. :	MFCD18207180
Formula :	C9H16O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OBFPCKWYDQCBHO-UHFFFAOYSA-N
M.W :	172.22	Pubchem ID :	11769016
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.39
TPSA :	46.53 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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	10.2 mg/ml ; 0.0593 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	4.35 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	13.7 mg/ml ; 0.0796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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