(5-Amino-1,3-phenylene)dimethanol

Introduction

CAS No. :	71176-54-0	MDL No. :	MFCD08690090
Formula :	C8H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YZRLJOVKGWVBHP-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	13401257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.1
TPSA :	66.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	-0.53
Log Po/w (WLOGP) :	-0.04
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	28.7 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	61.4 mg/ml ; 0.401 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	3.19 mg/ml ; 0.0208 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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