4-Iodobutan-1-ol

Introduction

CAS No. :	3210-08-0	MDL No. :	MFCD20414983
Formula :	C4H9IO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRICZARLROAIDW-UHFFFAOYSA-N
M.W :	200.02	Pubchem ID :	11030827
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.47
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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.53
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.81 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	5.33 mg/ml ; 0.0267 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.64 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	1760
Hazard Statements:	H302-H312-H315-H318-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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