3-Methylbut-3-en-1-ol

Introduction

CAS No. :	763-32-6	MDL No. :	MFCD00002933
Formula :	C5H10O	Boiling Point :	-
Linear Structure Formula :	CH2C(CH3)CH2CH2OH	InChI Key :	CPJRRXSHAYUTGL-UHFFFAOYSA-N
M.W :	86.13	Pubchem ID :	12988
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.84
TPSA :	20.23 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	1.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	7.82 mg/ml ; 0.0908 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	4.38 mg/ml ; 0.0508 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	12.4 mg/ml ; 0.144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P305+P351+P338+P310-P370+P378-P403+P235-P501	UN#:	2924
Hazard Statements:	H226-H318	Packing Group:	Ⅲ
GHS Pictogram:

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