Bicyclo[2.2.1]hept-5-en-2-ol

Introduction

CAS No. :	13080-90-5	MDL No. :	MFCD00167566
Formula :	C7H10O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MKOSBHNWXFSHSW-UHFFFAOYSA-N
M.W :	110.15	Pubchem ID :	96066
Synonyms :		Chemical Name :	Bicyclo[2.2.1]hept-5-en-2-ol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.22
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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	9.91 mg/ml ; 0.09 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	16.0 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.02
Solubility :	105.0 mg/ml ; 0.953 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.48

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅱ
GHS Pictogram:

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