(2,3-Diaminophenyl)methanol

Introduction

CAS No. :	273749-25-0	MDL No. :	MFCD04038587
Formula :	C7H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FYUDUZRLZITSTF-UHFFFAOYSA-N
M.W :	138.17	Pubchem ID :	1514188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.38
TPSA :	72.27 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	8.33 mg/ml ; 0.0603 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	6.81 mg/ml ; 0.0493 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	4.58 mg/ml ; 0.0331 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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