Isoamyl Butyrate

Introduction

CAS No. :	106-27-4	MDL No. :	MFCD00044888
Formula :	C9H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQLMXFQTAMDXIZ-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	7795
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.66
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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.31 mg/ml ; 0.00828 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.233 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.651 mg/ml ; 0.00411 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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