1-(Benzo[d][1,3]dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

Introduction

CAS No. :	49763-96-4	MDL No. :
Formula :	C14H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBLNKMRFIPWSOY-FNORWQNLSA-N
M.W :	234.29	Pubchem ID :	5311454
Synonyms :	BCX2600	Chemical Name :	1-(Benzo[d][1,3]dioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.53
TPSA :	38.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	3.15
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0247 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-4.68
Solubility :	0.00489 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.275 mg/ml ; 0.00117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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